2-amino-5-fluoro-N-(2-methyloxan-4-yl)-3-nitrobenzamide

C13H16FN3O4 — CID 103889482

IUPAC2-amino-5-fluoro-N-(2-methyloxan-4-yl)-3-nitrobenzamide
SMILESCC1CC(NC(=O)c2cc(F)cc([N+](=O)[O-])c2N)CCO1
InChIInChI=1S/C13H16FN3O4/c1-7-4-9(2-3-21-7)16-13(18)10-5-8(14)6-11(12(10)15)17(19)20/h5-7,9H,2-4,15H2,1H3,(H,16,18)
InChIKeyOULQWKSOAUJNAV-UHFFFAOYSA-N
MW297.29 g/mol
LogP1.61
Rot. Bonds3

About 2-amino-5-fluoro-N-(2-methyloxan-4-yl)-3-nitrobenzamide

2-amino-5-fluoro-N-(2-methyloxan-4-yl)-3-nitrobenzamide (PubChem CID 103889482) has the molecular formula C13H16FN3O4 and a molecular weight of 297.29 g/mol. Its IUPAC name is 2-amino-5-fluoro-N-(2-methyloxan-4-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name2-amino-5-fluoro-N-(2-methyloxan-4-yl)-3-nitrobenzamide
PubChem CID103889482
Molecular FormulaC13H16FN3O4
Molecular Weight297.29 g/mol
Exact Mass297.11
IUPAC Name2-amino-5-fluoro-N-(2-methyloxan-4-yl)-3-nitrobenzamide
SMILESCC1CC(NC(=O)c2cc(F)cc([N+](=O)[O-])c2N)CCO1
InChIInChI=1S/C13H16FN3O4/c1-7-4-9(2-3-21-7)16-13(18)10-5-8(14)6-11(12(10)15)17(19)20/h5-7,9H,2-4,15H2,1H3,(H,16,18)
InChIKeyOULQWKSOAUJNAV-UHFFFAOYSA-N
XLogP1.61
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-fluoro-N-(3-methylcyclobutyl)-3-nitrobenzamide
CID 103720356
2-amino-N-(2-methyloxan-4-yl)-5-nitrobenzamide
CID 102977113
2-amino-N-(2,3-dimethylcyclopentyl)-5-fluoro-3-nitrobenzamide
CID 107123224
2-amino-5-fluoro-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide
CID 120556694
2-amino-5-fluoro-3-nitro-N-(1-propylsulfonylpiperidin-4-yl)benzamide
CID 55820931
2-amino-5-fluoro-N-(2-methoxycyclopentyl)-3-nitrobenzamide
CID 107123005
4-(methylamino)-N-(2-methyloxan-4-yl)-3-nitrobenzamide
CID 103888209
3-amino-2-methyl-N-(2-methyloxan-4-yl)benzamide
CID 114107036
2-amino-5-fluoro-N',N'-dimethyl-3-nitrobenzohydrazide
CID 107123296
2-amino-N-[2-(aminomethyl)cyclopentyl]-5-fluoro-3-nitrobenzamide;hydrochloride
CID 119602993
2-amino-5-fluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide
CID 107123346
5-fluoro-N-(2-methyloxolan-3-yl)-2-nitrobenzamide
CID 82724927

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-fluoro-N-(2-methyloxan-4-yl)-3-nitrobenzamide?
The IUPAC name of 2-amino-5-fluoro-N-(2-methyloxan-4-yl)-3-nitrobenzamide (CID 103889482) is 2-amino-5-fluoro-N-(2-methyloxan-4-yl)-3-nitrobenzamide.
What is the SMILES notation for 2-amino-5-fluoro-N-(2-methyloxan-4-yl)-3-nitrobenzamide?
The canonical SMILES for 2-amino-5-fluoro-N-(2-methyloxan-4-yl)-3-nitrobenzamide is CC1CC(NC(=O)c2cc(F)cc([N+](=O)[O-])c2N)CCO1.
What is the InChIKey of 2-amino-5-fluoro-N-(2-methyloxan-4-yl)-3-nitrobenzamide?
The InChIKey is OULQWKSOAUJNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O4/c1-7-4-9(2-3-21-7)16-13(18)10-5-8(14)6-11(12(10)15)17(19)20/h5-7,9H,2-4,15H2,1H3,(H,16,18).
What are the key properties of 2-amino-5-fluoro-N-(2-methyloxan-4-yl)-3-nitrobenzamide?
2-amino-5-fluoro-N-(2-methyloxan-4-yl)-3-nitrobenzamide has a molecular weight of 297.29 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-fluoro-N-(2-methyloxan-4-yl)-3-nitrobenzamide is sourced from PubChem (CID 103889482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).